N-[1-(2-cyanoethyl)-3-methyl-1H-pyrazol-5-yl]acetamide - ≥95% , CAS No.1181457-80-6

CAS: 1181457-80-6 Cat. No.: N1000678 Peso molecular: 192.21 Número EC: 164-259-2 PubChem CID: 45791474

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C(=C1)NC(=O)C)CCC#N
• IUPAC Name: N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]acetamide
• InChIKey: IETHPFHBAVOFJD-UHFFFAOYSA-N
• INCHI: 1S/C9H12N4O/c1-7-6-9(11-8(2)14)13(12-7)5-3-4-10/h6H,3,5H2,1-2H3,(H,11,14)
• Isómeros SMILES: CC1=NN(C(=C1)NC(=O)C)CCC#N
• PubChem CID: 45791474
• Peso molecular: 192.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: Pyrazoles Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - Azole - Pyrazole - Acetamide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Cyanide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 192.220 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 192.101 Da
• Monoisotopic Mass: 192.101 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1